3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide

C13H17F3N2O — CID 120501532

IUPAC3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O/c1-8(9(2)17)12(19)18-11-5-3-4-10(6-11)7-13(14,15)16/h3-6,8-9H,7,17H2,1-2H3,(H,18,19)
InChIKeyNEWMTSZKFCKTJQ-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.71
Rot. Bonds4

About 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide

3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide (PubChem CID 120501532) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
PubChem CID120501532
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
SMILESCC(N)C(C)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O/c1-8(9(2)17)12(19)18-11-5-3-4-10(6-11)7-13(14,15)16/h3-6,8-9H,7,17H2,1-2H3,(H,18,19)
InChIKeyNEWMTSZKFCKTJQ-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
CID 120501173
2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide
CID 119333864
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
1-(2-hydroxyethyl)-1-propan-2-yl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 75521639
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
CID 120501046
methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
CID 97048361
N-(3-aminophenyl)-2-(3,3,3-trifluoropropoxy)propanamide
CID 82954605
2-(methylamino)-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide;hydrochloride
CID 119801597
2-amino-N-[3-(3,3,3-trifluoropropyl)phenyl]pentanamide
CID 119343981
1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475762
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide?
The IUPAC name of 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide (CID 120501532) is 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide?
The canonical SMILES for 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide is CC(N)C(C)C(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide?
The InChIKey is NEWMTSZKFCKTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(9(2)17)12(19)18-11-5-3-4-10(6-11)7-13(14,15)16/h3-6,8-9H,7,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide?
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide has a molecular weight of 274.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide is sourced from PubChem (CID 120501532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).